trans-(1R,2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine

C12H18F3N3 — CID 93272893

IUPACtrans-(1R,2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
SMILESCc1[nH]ncc1CN[C@@H]1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-8-9(7-17-18-8)6-16-11-5-3-2-4-10(11)12(13,14)15/h7,10-11,16H,2-6H2,1H3,(H,17,18)/t10-,11-/m1/s1
InChIKeyOUBMJFNHXVXRDW-GHMZBOCLSA-N
MW261.29 g/mol
LogP2.93
Rot. Bonds3

About trans-(1R,2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine

trans-(1R,2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 93272893) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
PubChem CID93272893
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Nametrans-(1R,2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
SMILESCc1[nH]ncc1CN[C@@H]1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-8-9(7-17-18-8)6-16-11-5-3-2-4-10(11)12(13,14)15/h7,10-11,16H,2-6H2,1H3,(H,17,18)/t10-,11-/m1/s1
InChIKeyOUBMJFNHXVXRDW-GHMZBOCLSA-N
XLogP2.93
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 53506695
(1S,2R,3R,5R)-2,6,6-trimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine
CID 145950579
2,3-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexan-1-amine
CID 43663560
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 43730745
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine;hydrochloride
CID 53506694
4-(4-ethyl-1H-pyrazol-5-yl)piperidine
CID 56750914
N-[(5-methyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 61309755
(2S)-2-N,2-N,4-trimethyl-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pentane-1,2-diamine
CID 93257810
2-[(3S)-3-methylpiperidin-1-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 97837262
(3S)-3-fluoro-3-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidine
CID 164636204
N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine
CID 66441856
N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]cyclohexanamine
CID 68046756

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of trans-(1R,2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine (CID 93272893) is trans-(1R,2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for trans-(1R,2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for trans-(1R,2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine is Cc1[nH]ncc1CN[C@@H]1CCCC[C@H]1C(F)(F)F.
What is the InChIKey of trans-(1R,2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is OUBMJFNHXVXRDW-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-8-9(7-17-18-8)6-16-11-5-3-2-4-10(11)12(13,14)15/h7,10-11,16H,2-6H2,1H3,(H,17,18)/t10-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine?
trans-(1R,2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 261.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 93272893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).